Information card for entry 4021570

Structure parameters

• Formula: C21 H22 N2 O6 S
• Calculated formula: C21 H21.22 N2 O6 S
• SMILES: S(C[C@@H]1[C@](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)(C)CC[C@@H]1C)c1ccccc1.S(C[C@H]1[C@@](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)(C)CC[C@H]1C)c1ccccc1
• Title of publication: Cyclization by Intramolecular Carbolithiation of Alkyl- and Vinyllithiums Prepared by the Action of Aromatic Radical Anions on Phenyl Thioethers. High Stereoselectivity in the Cyclization Accelerated by an Allylic Lithium Oxyanion
• Authors of publication: Kai Deng; Ahlem Bensari-Bouguerra; Joseph Whetstone; Theodore Cohen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2360 - 2372
• a: 7.471 ± 0.0005 Å
• b: 12.1457 ± 0.0008 Å
• c: 12.2613 ± 0.0008 Å
• α: 72.842 ± 0.001°
• β: 89.109 ± 0.002°
• γ: 78.209 ± 0.002°
• Cell volume: 1039.46 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.619
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No